MMsINC Database Search


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MMsINC code: MMs03407202

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(Cc1ccccc1)C(C(C)C)(C(OCC)=O)C(O)=O

InChI:

InChI=1/C15H20O5/c1-4-19-14(18)15(11(2)3,13(16)17)20-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2587 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.96305	SlogP: 2.5121	Reactive groups: 0

Topological Properties
Globularity: 0.139111	Sterimol/B1: 2.7914	Sterimol/B2: 3.42914	Sterimol/B3: 5.25326
Sterimol/B4: 5.57487	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 516.491	Positive charged surface: 311.449	Negative charged surface: 205.042	Volume: 271
Hydrophobic surface: 362.007	Hydrophilic surface: 154.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03407203
PUBCHEM-ZINC05834432